[(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid

C16H23NO2 — CID 129050133

IUPAC[(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid
SMILESC=C(C)/C=C(C(/C=C\C)=C/CC)\C(=C/C)NC(=O)O
InChIInChI=1S/C16H23NO2/c1-6-9-13(10-7-2)14(11-12(4)5)15(8-3)17-16(18)19/h6,8-11,17H,4,7H2,1-3,5H3,(H,18,19)/b9-6-,13-10+,14-11-,15-8+
InChIKeyFPYPAPOXIGXJHY-YZXILONTSA-N
MW261.36 g/mol
LogP4.57
Rot. Bonds6

About [(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid

[(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid (PubChem CID 129050133) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is [(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid
PubChem CID129050133
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name[(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid
SMILESC=C(C)/C=C(C(/C=C\C)=C/CC)\C(=C/C)NC(=O)O
InChIInChI=1S/C16H23NO2/c1-6-9-13(10-7-2)14(11-12(4)5)15(8-3)17-16(18)19/h6,8-11,17H,4,7H2,1-3,5H3,(H,18,19)/b9-6-,13-10+,14-11-,15-8+
InChIKeyFPYPAPOXIGXJHY-YZXILONTSA-N
XLogP4.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid?
The IUPAC name of [(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid (CID 129050133) is [(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid.
What is the SMILES notation for [(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid?
The canonical SMILES for [(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid is C=C(C)/C=C(C(/C=C\C)=C/CC)\C(=C/C)NC(=O)O.
What is the InChIKey of [(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid?
The InChIKey is FPYPAPOXIGXJHY-YZXILONTSA-N. The full InChI is InChI=1S/C16H23NO2/c1-6-9-13(10-7-2)14(11-12(4)5)15(8-3)17-16(18)19/h6,8-11,17H,4,7H2,1-3,5H3,(H,18,19)/b9-6-,13-10+,14-11-,15-8+.
What are the key properties of [(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid?
[(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid has a molecular weight of 261.36 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z,5E)-4-(2-methylprop-2-enylidene)-5-[(Z)-prop-1-enyl]octa-2,5-dien-3-yl]carbamic acid is sourced from PubChem (CID 129050133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).